Title: |
Analysis of Kinetic Reaction Mechanisms |

Neptun
codes: |
kv2n9p60,
KÉM/083E, KÉM/283 |

Course: |
Chemistry BSc/MSc, chemistry teacher, PhD students |

Number
of lectures: |
2
hours lectures / week |

Lecture: |
Tamás
Turányi, Professor of Chemistrye-mail:
turanyi@chem.elte.huChemistry, Office 146 |

Exam: |
oral
exam |

Type: |
special
course |

Dates and times of the lectures in 2017: TBA

Exam dates

2016.12.19. 9:30 room 065

2017.01.05. 9:30 room 065

2017.01.12. 9:30 room 065

2017.01.17. 9:30 room 065

2017.01.23. 9:30 room 065 repeated exam only

Chemical processes in many fields of science and technology, including combustion, atmospheric chemistry, environmental modelling, process engineering, and systems biology, can be described by detailed reaction mechanisms consisting of numerous reaction steps. This book describes methods that are applicable in all these fields. Topics addressed include: how sensitivity and uncertainty analyses allow the calculation of the overall uncertainty of simulation results and the identification of the most important input parameters, the ways in which mechanisms can be reduced without losing important kinetic and dynamic detail, and the application of reduced models for more accurate engineering optimizations. This monograph is invaluable for researchers and engineers dealing with detailed reaction mechanisms, but is also useful for graduate students of related courses in chemistry, mechanical engineering, energy and environmental science and biology.

__Topics of the lectures:__

stoichiometry and reaction rate, temperature and pressure parameterisation of the rate coefficients, basic simplification principles in reaction kinetics, mechanism construction and the sources of data, reaction pathway analysis, main applications of reaction kinetics

2. Local sensitivity analysis

local sensitivity coefficients, brute force method, Green function method, decoupled direct method, automatic differentiation, principal component analysis of the sensitivity matrix, local uncertainty analysis

3. Global uncertainty analysis

Morris’ screening method, global uncertainty analysis using sampling based methods, Fourier Amplitude Sensitivity Test (FAST), sensitivity indices, Response Surface Methods (RSMs), uncertainty analysis: general conclusions

**4. Uncertainty
analysis
of reaction kinetic models**

uncertainty of thermodynamic data and rate coefficients, local
uncertainty analysis of reaction kinetic models, prior and posterior
uncertainties of chemical kinetic data, uncertainty of the Arrhenius
parameters

species lifetimes and time-scales, application of perturbation theory to chemical kinetic systems, computational singular perturbation (CSP) theory, slow manifolds in the space of variables, time-scales in reactive flow models, stiffness of reaction kinetic models, operator splitting and stiffness

7. Reduction of reaction mechanisms via finding redundant species

quasi-steady-state approximation (QSSA), CSP-based mechanism reduction, slow manifold methods, intrinsic low-dimensional manifolds (ILDMs), tabulation approaches, numerical reduced models based on fitting

9. Similarity of sensitivity functions

origins of local similarity and scaling relationships, origin of global similarity, similarity of the sensitivity functions of biological models, importance of the similarity of sensitivity functions

Recommended reading:

Tamás Turányi, Alison S. Tomlin:Analysis of kinetic reaction mechanisms

Springer, 2014

PowerPoint file of the lectures (7.2 Mbyte, in pdf handout format, last updated 19 October, 2016)

Exam topics